Gaussian 09 GINC-KIMIK2023 CBGUSER 000224756 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.0731 0 1 AuxInfo=1/0/N:10,8,9,7,6,4,5,2,3,1/CRV:3.3,5.3,7.3,9.1/rA:22OOO1CC3C3CCC3CHHHHHHHHHHHH/rB:;;s2;s1s3s4;s4;s1;s7;s6;s9;s4;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10116.inp" -scrdir="/scratch/" chk=000224756.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 6 6 7 7 7 8 8 8 9 9 10 10 10 5 7 4 22 5 5 6 11 9 12 8 13 14 15 16 17 10 18 19 20 21 1.3688 1.4659 1.4216 0.9899 1.206 1.5395 1.5016 1.1205 1.3363 1.0907 1.5132 1.1043 1.1052 1.0964 1.0979 1.1012 1.4883 1.0958 1.0987 1.1004 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 2 2 2 5 5 6 1 1 3 4 4 9 1 1 1 8 8 13 7 7 7 15 15 16 6 6 10 9 9 9 19 19 20 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 22 5 6 11 6 11 11 3 4 4 9 12 12 8 13 14 13 14 14 15 16 17 16 17 17 10 18 18 19 20 21 20 21 21 118.3102 110.8585 107.9473 111.7542 102.9515 110.6806 111.103 112.1037 123.643 108.9029 127.4513 123.1245 113.8528 122.9938 109.7862 108.3714 100.6988 112.7572 113.3868 111.0694 111.5353 111.6565 111.2169 107.7738 107.407 107.0193 123.6633 121.3132 115.0232 113.2609 111.0128 111.0123 107.0685 107.0542 107.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 7 7 5 5 5 22 22 22 2 2 6 6 11 11 2 2 5 5 11 11 4 4 12 12 1 1 1 13 13 13 14 14 14 6 6 6 18 18 18 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 7 7 7 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 3 4 8 13 14 5 6 11 1 3 1 3 1 3 9 12 9 12 9 12 10 18 10 18 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 -2.0071 178.568 -76.4777 47.0712 163.7027 -54.0142 67.9196 -171.5841 -148.9271 31.676 88.4788 -90.9181 -36.7465 143.8566 -176.8541 5.0505 -56.506 125.3986 68.1521 -109.9433 -178.4084 1.806 -0.4854 179.729 -171.749 -51.0995 68.3706 67.3113 -172.0391 -52.569 -60.0005 60.649 -179.8809 0.7682 -119.7199 121.2375 -179.4339 60.0779 -58.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 105 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3391 LenP2D= 11765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.90D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00204 0.00279 0.00534 0.00627 0.00887 0.01665 0.01823 0.02497 0.02978 0.04348 0.05236 0.05353 0.05602 0.05713 0.05812 0.06284 0.07223 0.07432 0.08559 0.11650 0.13743 0.14460 0.15150 0.15588 0.15933 0.15977 0.16028 0.16143 0.16505 0.16837 0.18957 0.19988 0.20849 0.21565 0.22343 0.24537 0.25458 0.27060 0.28573 0.31118 0.31658 0.33133 0.33279 0.33538 0.33591 0.33683 0.33737 0.33886 0.33905 0.34025 0.34113 0.34925 0.36517 0.38718 0.43908 0.47953 0.49776 0.60462 0.91865 RFO step: Lambda=-1.13778838D-08. 1 2 0.00064454 0.00000022 0.00000018 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.61899 2.83550 2.79084 1.87889 2.37181 2.89692 2.87276 2.08220 2.56759 2.07668 2.89228 2.08683 2.08123 2.08971 2.08518 2.08373 2.85427 2.07949 2.08597 2.09265 2.09274 2.03807 1.87129 1.90292 1.93494 1.81699 1.97212 1.90266 1.92756 2.17084 1.94685 2.16549 2.20509 1.98299 2.09430 1.92813 1.89315 1.80435 1.94470 1.96091 1.92674 1.91357 1.93580 1.93381 1.88921 1.88873 1.90155 2.17436 2.08278 2.02601 1.94962 1.93542 1.93704 1.88932 1.88792 1.86135 -0.00738 3.13742 -1.49194 0.64426 2.68981 -0.98064 1.20114 -3.00929 -2.41200 0.73279 1.71128 -1.42711 -0.43891 2.70588 -2.00069 1.09740 0.14148 -3.04361 2.27782 -0.90727 3.10684 -0.02653 0.01126 -3.12210 -3.05701 -0.97159 1.14260 1.12048 -3.07729 -0.96310 -1.05207 1.03335 -3.13565 -0.00508 -2.11422 2.10340 3.12852 1.01938 -1.04618 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00007 0.00081 0.00082 0.00081 0.00031 0.00033 0.00031 -0.00026 -0.00031 -0.00024 -0.00028 -0.00029 -0.00033 -0.00022 -0.00023 -0.00024 -0.00026 -0.00018 -0.00019 -0.00005 -0.00009 -0.00003 -0.00008 0.00041 0.00035 0.00037 0.00043 0.00038 0.00039 0.00037 0.00032 0.00033 0.00009 0.00010 0.00010 0.00013 0.00014 0.00014 -0.00009 0.00009 -0.00009 0.00000 -0.00004 0.00009 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00000 0.00002 0.00001 -0.00008 0.00007 0.00003 0.00006 0.00017 -0.00011 -0.00008 -0.00005 0.00005 -0.00003 -0.00002 -0.00006 0.00002 0.00004 0.00002 -0.00007 -0.00005 0.00008 0.00002 -0.00001 0.00005 -0.00006 0.00001 -0.00004 0.00005 0.00000 0.00006 0.00008 -0.00014 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00009 0.00005 0.00011 0.00004 0.00038 0.00031 0.00038 -0.00070 -0.00062 -0.00072 -0.00064 -0.00053 -0.00045 0.00038 0.00050 0.00039 0.00050 0.00017 0.00028 0.00005 0.00012 -0.00007 0.00000 0.00009 0.00003 -0.00001 0.00011 0.00006 0.00002 0.00005 -0.00001 -0.00005 0.00076 0.00079 0.00078 0.00069 0.00073 0.00071 -0.00010 0.00015 -0.00005 0.00001 -0.00004 0.00009 0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00002 0.00000 -0.00011 0.00003 0.00000 0.00003 0.00016 -0.00006 -0.00006 -0.00004 0.00005 -0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00005 -0.00012 -0.00010 0.00010 0.00004 0.00001 0.00004 -0.00010 0.00001 -0.00006 0.00008 0.00002 0.00004 0.00007 -0.00011 0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00001 -0.00002 0.00002 0.00086 0.00093 0.00085 0.00069 0.00064 0.00069 -0.00097 -0.00093 -0.00096 -0.00092 -0.00081 -0.00078 0.00017 0.00027 0.00014 0.00025 -0.00001 0.00009 0.00000 0.00003 -0.00011 -0.00008 0.00049 0.00039 0.00036 0.00054 0.00044 0.00041 0.00042 0.00031 0.00029 0.00085 0.00089 0.00088 0.00082 0.00087 0.00086 2.61889 2.83565 2.79080 1.87890 2.37177 2.89701 2.87283 2.08220 2.56759 2.07667 2.89226 2.08684 2.08121 2.08970 2.08520 2.08371 2.85426 2.07953 2.08597 2.09267 2.09274 2.03796 1.87132 1.90292 1.93497 1.81714 1.97206 1.90260 1.92751 2.17088 1.94684 2.16546 2.20506 1.98299 2.09434 1.92818 1.89303 1.80425 1.94480 1.96094 1.92676 1.91361 1.93570 1.93382 1.88915 1.88881 1.90157 2.17440 2.08286 2.02590 1.94964 1.93543 1.93708 1.88928 1.88792 1.86134 -0.00740 3.13744 -1.49108 0.64520 2.69066 -0.97994 1.20178 -3.00860 -2.41297 0.73186 1.71032 -1.42803 -0.43973 2.70510 -2.00052 1.09768 0.14162 -3.04336 2.27780 -0.90718 3.10684 -0.02650 0.01116 -3.12218 -3.05652 -0.97121 1.14296 1.12102 -3.07685 -0.96269 -1.05165 1.03366 -3.13536 -0.00424 -2.11333 2.10428 3.12934 1.02025 -1.04532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002345 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.716276e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 6 6 7 7 7 8 8 8 9 9 10 10 10 5 7 4 22 5 5 6 11 9 12 8 13 14 15 16 17 10 18 19 20 21 1.3859 1.5005 1.4769 0.9943 1.2551 1.533 1.5202 1.1019 1.3587 1.0989 1.5305 1.1043 1.1013 1.1058 1.1034 1.1027 1.5104 1.1004 1.1038 1.1074 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 2 2 2 5 5 6 1 1 3 4 4 9 1 1 1 8 8 13 7 7 7 15 15 16 6 6 10 9 9 9 19 19 20 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 22 5 6 11 6 11 11 3 4 4 9 12 12 8 13 14 13 14 14 15 16 17 16 17 17 10 18 18 19 20 21 20 21 21 116.7728 107.2168 109.0292 110.864 104.1056 112.9943 109.0145 110.4409 124.3797 111.5465 124.0735 126.3422 113.6169 119.9948 110.4739 108.4696 103.3818 111.4232 112.3516 110.3943 109.6393 110.9132 110.7992 108.2438 108.2163 108.9507 124.5818 119.3346 116.0821 111.7053 110.8914 110.9844 108.2501 108.1699 106.6477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 7 7 5 5 5 22 22 22 2 2 6 6 11 11 2 2 5 5 11 11 4 4 12 12 1 1 1 13 13 13 14 14 14 6 6 6 18 18 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 5 5 7 7 7 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 3 4 8 13 14 5 6 11 1 3 1 3 1 3 9 12 9 12 9 12 10 18 10 18 15 16 17 15 16 17 15 16 17 19 20 21 19 20 -0.4231 179.7611 -85.4819 36.9136 154.1148 -56.1864 68.8204 -172.4195 -138.1977 41.9858 98.0491 -81.7674 -25.1479 155.0356 -114.6312 62.8767 8.1061 -174.386 130.5093 -51.9828 178.0086 -1.5199 0.6452 -178.8833 -175.1537 -55.6681 65.4661 64.1987 -176.3157 -55.1815 -60.279 59.2065 -179.6593 -0.2912 -121.1361 120.5159 179.2512 58.4062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,8,9,7,6,4,5,2,3,1/CRV:3.3,5.3,7.3,9.1/rA:22OOO1CC3C3CCC3CHHHHHHHHHHHH/rB:;;s2;s1s3s4;s4;s1;s7;s6;s9;s4;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.516744 0.000000 2.270947 2.809041 0.000000 2.368365 1.421585 2.466247 0.000000 1.368833 2.395770 1.205976 1.539498 0.000000 3.141767 2.420376 3.284978 1.501649 2.501570 0.000000 1.465879 4.758997 2.747426 3.756687 2.434274 4.469945 0.000000 2.437317 5.088414 3.164033 4.403322 3.095159 5.455575 1.513247 0.000000 3.178422 3.681995 3.889730 2.496718 3.041633 1.336264 4.345664 5.588318 0.000000 4.579985 4.904631 5.157183 3.888647 4.451661 2.491038 5.602780 6.943516 1.488265 0.000000 2.509000 1.997578 3.284498 1.120458 2.206262 2.185542 3.939948 4.457110 2.916557 4.309467 0.000000 4.151834 2.492653 3.862703 2.183861 3.303980 1.090706 5.455544 6.367620 2.136018 2.774156 2.892966 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-0.16258 -0.08571 -0.18192 -0.04852 -0.17212 -0.12437 -0.18621 -0.67636 -0.03639 -0.47848 -0.96612 -1.37250 0.19385 -0.97452 -0.07881 0.15825 0.13032 0.15347 0.81745 0.39645 0.02890 0.20722 -0.30914 0.24216 -0.17229 0.13311 0.04187 0.31982 0.02704 0.07712 -0.01095 -0.58485 -0.04949 -0.00731 0.01385 -0.00942 -0.00726 -0.01166 -0.02122 -0.02056 -0.00783 0.00612 -0.01472 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13235 0.85931 0.94818 0.88206 1.11631 1.09246 1.23426 0.31537 0.23696 0.44022 1.13229 0.85952 0.94366 0.89672 1.35184 0.96951 1.14205 0.53654 0.22376 0.37802 1.13244 0.85923 0.97390 0.82881 1.16693 1.19389 1.05388 0.34522 0.34732 0.30415 1.17436 0.81402 0.74597 0.58161 0.88978 0.75104 0.94481 0.04148 0.05350 0.20896 1.17458 0.81389 0.81039 0.23100 0.87631 0.79853 0.79463 0.06123 0.09949 0.12590 1.17442 0.81405 0.75783 0.46925 0.85769 0.93693 0.81644 0.15199 0.12536 0.16958 1.17442 0.81420 0.75313 0.59060 0.74086 0.92238 0.92518 0.03964 0.16459 0.13722 1.17419 0.81439 0.72771 0.67039 0.88799 0.93481 0.91415 0.14904 0.22181 0.18743 1.17442 0.81416 0.75753 0.46132 0.87425 0.93002 0.79486 0.07193 0.08173 0.14797 1.17419 0.81435 0.72707 0.70738 0.89689 0.93234 0.91170 0.16027 0.23487 0.19071 0.50463 0.22842 0.51363 0.22342 0.51187 0.26041 0.51540 0.26493 0.51045 0.26683 0.51007 0.25805 0.50845 0.23285 0.51498 0.23866 0.51263 0.25947 0.50965 0.26543 0.50946 0.26440 0.48243 0.16923 -0.1433 -2.6410 -1.2573 2.9285 -53.4459 -58.5455 -63.8277 3.7845 -3.9512 -1.5180 5.1605 0.0608 -5.2213 3.7845 -3.9512 -1.5180 -8.5067 45.5735 -24.2310 0.5391 1.0821 -11.2456 -2.0787 4.8818 -18.1212 -4.7523 -1584.3537 -533.4419 -286.5252 -8.2974 96.0822 -28.3795 -89.5038 115.3072 -87.4694 -354.4719 -331.1886 -168.5528 -22.7394 28.7282 -18.7478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,8,9,7,6,4,5,2,3,1/CRV:3.3,5.3,7.3,9.1/rA:22OOO1CC3C3CCC3CHHHHHHHHHHHH/rB:;;s2;s1s3s4;s4;s1;s7;s6;s9;s4;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.558387 0.000000 2.336775 2.873692 0.000000 2.414810 1.476851 2.466022 0.000000 1.385911 2.451013 1.255109 1.532982 0.000000 3.327571 2.468052 3.260599 1.520198 2.545929 0.000000 1.500482 4.804314 2.787155 3.812806 2.458793 4.650017 0.000000 2.490085 5.176283 3.351328 4.530402 3.222367 5.673772 1.530527 0.000000 3.659562 3.534316 3.347742 2.570049 2.946567 1.358709 4.690477 5.919078 0.000000 5.077394 4.807995 4.772121 3.975468 4.453591 2.541070 6.030679 7.343557 1.510413 0.000000 2.465834 2.046541 3.296139 1.101853 2.159807 2.166809 3.949256 4.562717 3.328197 4.630737 0.000000 4.223979 2.798860 4.274445 2.203904 3.519005 1.098931 5.624655 6.593445 2.132283 2.780750 2.509885 0.000000 2.126219 4.992987 2.475344 4.059645 2.584452 4.692873 1.104304 2.190132 4.460201 5.722680 4.462681 5.752490 0.000000 2.056531 5.599678 3.775363 4.442259 3.275246 5.109260 1.101339 2.199435 5.080696 6.291058 4.413089 6.022660 1.811100 0.000000 3.445113 6.232871 4.166086 5.579388 4.200964 6.644850 2.168655 1.105829 6.754280 8.122577 5.643835 7.601607 2.554415 2.541159 0.000000 2.720819 5.286646 4.022809 4.661875 3.614730 5.906533 2.183055 1.103428 6.348706 7.787660 4.436099 6.708607 3.106840 2.552582 1.790085 0.000000 2.796891 4.697954 2.879478 4.343263 3.043351 5.581850 2.181038 1.102661 5.883230 7.349927 4.529519 6.501431 2.513337 3.111239 1.789153 1.795460 0.000000 3.241928 3.811906 2.717155 2.811376 2.574302 2.126497 3.984851 5.253376 1.100420 2.225708 3.651266 3.104930 3.565647 4.425401 5.986762 5.833917 5.224901 0.000000 5.647070 4.914872 5.463619 4.211202 5.012729 2.691445 6.761980 8.022436 2.175556 1.103848 4.725462 2.469502 6.578749 7.007907 8.874378 8.354301 8.016400 3.134901 0.000000 5.733424 5.227124 5.004267 4.604789 4.953616 3.268355 6.562390 7.831683 2.168073 1.107383 5.408958 3.553589 6.094788 6.916623 8.559790 8.384801 7.734385 2.585279 1.791758 0.000000 5.279228 5.649541 5.293787 4.620077 4.915710 3.266158 6.090365 7.514084 2.169278 1.107430 5.156361 3.553930 5.774118 6.169689 8.208170 7.963917 7.666467 2.595803 1.790887 1.776334 0.000000 3.884998 0.994266 2.552785 2.009701 2.574418 2.700543 4.954288 5.342423 3.456278 4.681408 2.866399 3.172978 4.929894 5.840201 6.327714 5.636191 4.743418 3.596614 4.905579 4.895891 5.585130 0.000000 2.0239205 0.7036058 0.5945370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3373 LenP2D= 11666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.687393473044 -498.680550350702 0.006843122341 -498.865648666670 -0.185098315968 -498.864238205411 0.001410461260 -498.940637784472 -0.076399579061 -498.953914881679 -0.013277097207 -498.954168692565 -0.000253810886 -498.954288103674 -0.000119411109 -498.954291745940 -0.000003642266 -498.954242046182 0.000049699759 -498.954242191013 -0.000000144832 -498.954242179970 0.000000011043 -498.954242216961 -0.000000036991 -498.954242220749 -0.000000003788 -498.954242221054 -0.000000000305 -498.954242221091 -0.000000000036 -498.954242221103 -0.000000000012 -498.954242221 17 4.971641494661e+02 -2.255567942951e+03 7.153392614352e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31093119. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63624678e-02 -1.03903113e+00 -4.94646894e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011373688 -0.011755166 0.011820088 0.003581592 0.029850536 0.009976082 -0.030191907 0.049020272 -0.040114911 -0.010666356 -0.003903934 0.012238201 0.033929142 -0.039388916 0.038638438 -0.003311566 0.004849305 0.005088635 0.001074352 -0.010453071 -0.004495166 -0.008495163 0.006978188 0.003119612 0.006139847 -0.013413982 -0.008583785 0.009647337 -0.003032441 -0.006684044 -0.002864937 -0.000822713 -0.012616446 0.005133937 0.001794874 -0.001366016 -0.002907139 -0.001319946 -0.000748599 -0.006632242 0.000697907 -0.003844961 -0.004097387 -0.003635129 -0.002647645 0.001779607 -0.003345386 0.003578572 0.000470340 0.001152925 -0.001908603 -0.003760898 0.000921348 0.003078116 0.000970340 0.004313272 0.000869462 -0.000934626 -0.003227838 -0.004204324 0.001953624 -0.004686943 0.000949204 -0.002191587 -0.000593160 -0.002141908 0.049020272 0.013493941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.965848661340 -498.965872822199 -0.000024160860 -498.965872766935 0.000000055264 -498.965872892224 -0.000000125289 -498.965872900768 -0.000000008544 -498.965872906097 -0.000000005330 -498.965872906455 -0.000000000358 -498.965872906481 -0.000000000026 -498.965872906487 -0.000000000005 -498.965872906 9 4.965892048096e+02 -2.236423258018e+03 7.061444335698e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31090852. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813683 -18.769004 -18.762152 -10.033009 -9.968979 -9.962724 -9.915011 -9.908589 -9.897987 -9.897583 -1.015388 -0.941433 -0.925328 -0.734978 -0.709432 -0.669797 -0.613574 -0.580512 -0.524949 -0.493834 -0.475049 -0.443785 -0.430505 -0.412409 -0.401109 -0.386133 -0.376532 -0.368795 -0.356825 -0.348787 -0.341692 -0.331753 -0.317024 -0.300272 -0.285509 -0.265005 -0.244756 -0.230763 -0.218383 -0.057405 -0.031500 0.043854 0.063769 0.088133 0.094631 0.103663 0.121591 0.124438 0.132709 0.140828 0.151062 0.159337 0.163841 0.166165 0.169851 0.187781 0.194384 0.200383 0.213276 0.245434 0.247239 0.254499 0.257525 0.268779 0.280260 0.294856 0.300940 0.308125 0.325593 0.338601 0.349252 0.375692 0.381189 0.391416 0.409259 0.417857 0.435254 0.471356 0.479405 0.492936 0.539290 0.560882 0.582387 0.645244 0.659129 0.690406 0.718784 0.766712 0.800923 0.809163 0.818540 0.865209 0.880902 0.884237 0.916002 0.926558 0.933394 0.996207 1.008947 1.032327 1.051812 1.062609 1.072423 1.086627 1.089458 1.120534 1.173940 1.218666 1.268921 1.326925 1.377175 1.641510 1.692743 1.733466 22.349625 22.467956 22.482532 22.575160 22.607547 22.627491 22.704501 41.485107 41.508731 41.540390 29.115625 29.117118 29.118620 15.955990 15.958312 15.959660 15.956884 15.956114 15.956846 15.956806 2.479064 2.696228 2.661040 1.583930 1.539949 1.588196 1.578008 1.612833 1.446886 1.578039 1.531557 1.240644 1.646967 1.554940 1.481296 1.668030 1.262134 1.016154 1.420491 1.272129 1.607372 1.325491 1.175320 1.831235 2.164492 2.290768 2.131306 1.868335 1.989794 2.308665 1.538248 2.252779 1.447876 1.269779 1.141949 1.177875 1.186564 1.242994 1.427916 1.733954 0.953391 1.158378 1.214472 1.100304 1.503779 1.503495 1.565076 1.574119 1.463069 1.283635 1.305632 1.475426 1.412520 1.581304 1.781992 1.485443 1.747585 1.423962 1.491825 1.565448 1.964806 2.034315 1.801515 1.952719 2.042572 1.779923 2.286244 1.956952 2.187196 2.248873 2.360518 1.956199 3.353297 2.391193 2.495889 2.203459 2.584375 2.738279 2.778271 2.696220 2.695617 3.042701 2.879370 2.972092 2.872816 3.067826 2.912291 2.747157 2.871607 2.537344 2.833470 2.542765 2.553983 2.572251 2.655941 2.689323 2.721943 2.785488 2.631503 2.748860 3.124983 4.772284 5.132120 5.252713 57.407441 57.400004 57.406017 57.404742 57.380580 57.383369 57.389752 105.851538 105.848058 105.841564 4.965892048096D+02 PT3063.600S Fri Dec 1 22:58:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C H H H H H H H H H H H H -0.257483 -0.433903 -0.205775 -0.205527 0.214051 -0.273542 -0.262223 -0.681906 -0.108205 -0.749755 0.266956 0.262951 0.227722 0.219666 0.222725 0.231880 0.258704 0.246364 0.227896 0.224924 0.226134 0.348346 0.00000 -9.96272 -9.91501 -9.90859 -9.89799 -9.89758 -1.01539 -0.94143 -0.92533 -0.73498 -0.70943 -0.66980 -0.61357 -0.58051 -0.52495 -0.49383 -0.47505 -0.44378 -0.43050 -0.41241 -0.40111 -0.38613 -0.37653 -0.36880 -0.35682 -0.34879 -0.34169 -0.33175 -0.31702 -0.30027 -0.28551 -0.26501 -0.24476 -0.23076 -0.21838 -0.05740 -0.03150 0.04385 0.06377 0.08813 0.09463 0.10366 0.12159 0.12444 0.13271 0.14083 0.15106 0.15934 0.16384 0.16616 0.16985 0.18778 0.19438 0.20038 0.21328 0.24543 0.24724 0.25450 0.25752 0.26878 0.28026 0.29486 0.30094 0.30812 0.32559 0.33860 0.34925 0.37569 0.38119 0.39142 0.40926 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0.00641 0.01865 0.28888 -0.18663 0.00586 -0.12662 0.49197 0.32861 -0.15297 1.33433 0.72968 0.28344 -0.66901 0.70742 0.01309 0.26722 -0.57880 0.35543 -0.78751 0.09100 0.03953 0.00981 0.18415 0.19860 -0.09429 -0.19721 0.18812 0.01408 -0.03626 -0.22290 0.02030 0.05134 -0.02473 0.00668 -0.00646 -0.01686 -0.00246 -0.00886 0.00478 -0.03012 -0.00911 0.00471 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13243 0.85924 0.95411 0.89301 1.09519 1.11095 1.20428 0.30247 0.29303 0.40826 1.13240 0.85943 0.95039 0.91409 1.35088 0.98075 1.09200 0.54712 0.29054 0.31273 1.13254 0.85915 0.97514 0.85908 1.18670 1.14684 1.04144 0.39942 0.39813 0.25752 1.17441 0.81399 0.74480 0.60815 0.88067 0.72231 0.96533 0.05240 0.03818 0.20402 1.17466 0.81385 0.81066 0.26148 0.84708 0.76546 0.81714 0.07843 0.12568 0.09103 1.17446 0.81415 0.75750 0.47069 0.88419 0.82200 0.88135 0.12681 0.18918 0.08471 1.17445 0.81419 0.75164 0.60793 0.73825 0.89564 0.93725 0.04058 0.14970 0.15472 1.17423 0.81441 0.72788 0.67480 0.87245 0.91888 0.92825 0.13382 0.20296 0.21261 1.17449 0.81414 0.75975 0.48268 0.91004 0.78911 0.86903 0.03284 0.18227 0.10187 1.17422 0.81436 0.72594 0.71818 0.88170 0.91926 0.92329 0.15020 0.21166 0.21867 0.51165 0.24072 0.51285 0.24792 0.51062 0.25647 0.51584 0.25741 0.50682 0.27497 0.50828 0.26107 0.50808 0.23978 0.51564 0.25334 0.50990 0.26394 0.50624 0.26513 0.50623 0.26683 0.48153 0.16640 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C H H H H H H H H H H H H -0.252963 -0.430323 -0.255958 -0.204259 0.214526 -0.205037 -0.264345 -0.660284 -0.116214 -0.737479 0.247630 0.239232 0.232908 0.226745 0.218208 0.230651 0.252140 0.231014 0.226164 0.228633 0.226946 0.352065 0.00000 -5.25467166e-02 -1.09793061e+00 -2.72888364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1336 -2.7907 -0.6936 2.8787 -50.0726 -61.0565 -62.2171 2.8923 -3.6371 -0.8916 7.7095 -3.2744 -4.4350 2.8923 -3.6371 -0.8916 -8.4972 44.5959 -17.7312 -10.3057 0.3729 -4.7923 5.3990 12.8200 -20.6570 0.2121 -1683.2401 -502.8936 -325.7390 -44.2939 158.2522 -63.7569 -71.3878 162.0889 -42.5844 -370.0687 -349.2669 -157.8019 -8.5745 42.2898 -27.4124 0 -498.9658729 3.93E-9 1.46E-5 5.7317984,-2.4344478,-3.2973506,2.1503798,-2.7041143,-0.6628648 C01 [X(C7H12O3)] -0.0525467 -1.0979306 -0.2728884 @ 0.000051161 0.000022653 0.000003701 0.000005963 -0.000022862 0.000002717 0.000009740 0.000003254 0.000018766 0.000000870 0.000038537 0.000026948 -0.000039644 -0.000020553 -0.000010763 0.000018635 -0.000004143 -0.000014940 -0.000052357 -0.000002840 -0.000014662 -0.000000027 0.000014306 -0.000018706 0.000000471 0.000000068 0.000005866 -0.000009475 -0.000005937 0.000002358 0.000001104 -0.000016774 0.000001537 -0.000000123 -0.000010662 0.000006466 0.000007945 0.000008839 -0.000003578 -0.000001219 0.000004240 -0.000005501 -0.000000375 0.000003646 0.000004261 0.000001089 -0.000000706 0.000004189 0.000002638 0.000002397 0.000004839 0.000000653 -0.000010490 -0.000002699 0.000000091 -0.000010623 -0.000000242 0.000004872 0.000006720 -0.000003597 -0.000004998 -0.000002293 -0.000013468 0.000002986 0.000003225 0.000006509 132.0731 AuxInfo=1/0/N:10,8,9,7,6,4,5,2,3,1/CRV:3.3,5.3,7.3,9.1/rA:22OOO1CC3C3CCC3CHHHHHHHHHHHH/rB:;;s2;s1s3s4;s4;s1;s7;s6;s9;s4;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000224756 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:10,8,9,7,6,4,5,2,3,1/CRV:3.3,5.3,7.3,9.1/rA:22OOO1CC3C3CCC3CHHHHHHHHHHHH/rB:;;s2;s1s3s4;s4;s1;s7;s6;s9;s4;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21161.inp" -scrdir="/scratch/" chk=000224756-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000049 0.117407 0.036698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.716525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.7237799599 124 288 124 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,8,9,7,6,4,5,2,3,1/CRV:3.3,5.3,7.3,9.1/rA:22OOO1CC3C3CCC3CHHHHHHHHHHHH/rB:;;s2;s1s3s4;s4;s1;s7;s6;s9;s4;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.558386 0.000000 2.336775 2.873692 0.000000 2.414810 1.476851 2.466022 0.000000 1.385910 2.451013 1.255109 1.532982 0.000000 3.327570 2.468052 3.260599 1.520198 2.545929 0.000000 1.500482 4.804314 2.787154 3.812806 2.458793 4.650016 0.000000 2.490084 5.176282 3.351327 4.530402 3.222367 5.673771 1.530527 0.000000 3.659562 3.534316 3.347742 2.570050 2.946567 1.358709 4.690476 5.919078 0.000000 5.077394 4.807996 4.772121 3.975468 4.453591 2.541070 6.030679 7.343557 1.510413 0.000000 2.465834 2.046541 3.296139 1.101853 2.159807 2.166809 3.949256 4.562717 3.328197 4.630737 0.000000 4.223979 2.798860 4.274446 2.203904 3.519006 1.098931 5.624655 6.593445 2.132283 2.780751 2.509885 0.000000 2.126219 4.992987 2.475344 4.059645 2.584452 4.692873 1.104303 2.190132 4.460201 5.722681 4.462681 5.752490 0.000000 2.056531 5.599678 3.775362 4.442259 3.275245 5.109260 1.101339 2.199434 5.080696 6.291058 4.413089 6.022660 1.811100 0.000000 3.445113 6.232871 4.166085 5.579387 4.200963 6.644850 2.168655 1.105829 6.754280 8.122577 5.643835 7.601607 2.554414 2.541158 0.000000 2.720819 5.286646 4.022808 4.661875 3.614730 5.906533 2.183055 1.103427 6.348706 7.787661 4.436099 6.708607 3.106840 2.552582 1.790084 0.000000 2.796891 4.697954 2.879478 4.343263 3.043351 5.581849 2.181039 1.102662 5.883230 7.349927 4.529519 6.501431 2.513337 3.111239 1.789153 1.795460 0.000000 3.241928 3.811906 2.717155 2.811375 2.574302 2.126496 3.984851 5.253376 1.100420 2.225707 3.651266 3.104931 3.565648 4.425402 5.986762 5.833918 5.224902 0.000000 5.647070 4.914872 5.463620 4.211202 5.012730 2.691445 6.761980 8.022437 2.175557 1.103849 4.725462 2.469502 6.578750 7.007908 8.874378 8.354302 8.016400 3.134902 0.000000 5.733424 5.227124 5.004267 4.604789 4.953617 3.268355 6.562390 7.831683 2.168073 1.107383 5.408958 3.553589 6.094789 6.916623 8.559790 8.384802 7.734385 2.585279 1.791758 0.000000 5.279228 5.649541 5.293786 4.620076 4.915710 3.266157 6.090365 7.514083 2.169277 1.107429 5.156360 3.553930 5.774118 6.169690 8.208170 7.963917 7.666467 2.595803 1.790888 1.776333 0.000000 3.884998 0.994266 2.552785 2.009701 2.574418 2.700543 4.954288 5.342423 3.456278 4.681408 2.866399 3.172978 4.929894 5.840200 6.327714 5.636191 4.743419 3.596614 4.905579 4.895891 5.585130 0.000000 C7H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,8,9,7,6,4,5,2,3,1/CRV:3.3,5.3,7.3,9.1/rA:22OOO1CC3C3CCC3CHHHHHHHHHHHH/rB:;;s2;s1s3s4;s4;s1;s7;s6;s9;s4;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0239208 0.7036059 0.5945371 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3373 LenP2D= 11666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.707861350105 -498.654878641339 0.052982708765 -498.847398614380 -0.192519973041 -498.848540827524 -0.001142213144 -498.937089113147 -0.088548285624 -498.965420579306 -0.028331466158 -498.965706446290 -0.000285866985 -498.965807182855 -0.000100736565 -498.965814240921 -0.000007058066 -498.965845217141 -0.000030976220 -498.965844775410 0.000000441732 -498.965845431438 -0.000000656028 -498.965845452371 -0.000000020933 -498.965845460831 -0.000000008461 -498.965845461805 -0.000000000974 -498.965845461913 -0.000000000108 -498.965845461916 -0.000000000003 -498.965845462 17 4.965893779740e+02 -2.236423653776e+03 7.061446503797e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31091060. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31086420. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.18D+02 5.64D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 7.41D+01 2.96D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 9.94D-02 3.90D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 4.68D-05 7.14D-04. 34 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 2.61D-09 7.29D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 1.22D-13 4.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.413 2.845 86.644 -2.700 -4.043 72.939 128.038 4.403 153.432 -7.741 -13.158 148.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571.700S Fri Dec 1 23:03:53 2017 -18.81369 -18.76900 -18.76214 -10.03300 -9.96898 -9.96273 -9.91500 -9.90858 -9.89799 -9.89758 -1.01539 -0.94143 -0.92532 -0.73497 -0.70943 -0.66979 -0.61357 -0.58051 -0.52495 -0.49383 -0.47505 -0.44378 -0.43050 -0.41241 -0.40111 -0.38613 -0.37653 -0.36879 -0.35682 -0.34879 -0.34169 -0.33175 -0.31702 -0.30027 -0.28551 -0.26501 -0.24475 -0.23076 -0.21837 -0.05740 -0.03150 0.04385 0.06377 0.08812 0.09464 0.10366 0.12159 0.12445 0.13272 0.14083 0.15107 0.15933 0.16384 0.16617 0.16985 0.18779 0.19439 0.20040 0.21328 0.24545 0.24725 0.25449 0.25752 0.26878 0.28027 0.29489 0.30095 0.30813 0.32566 0.33862 0.34927 0.37572 0.38119 0.39146 0.40928 0.41788 0.43528 0.47137 0.47941 0.49295 0.53930 0.56092 0.58239 0.64524 0.65913 0.69041 0.71878 0.76673 0.80093 0.80917 0.81859 0.86521 0.88090 0.88424 0.91600 0.92656 0.93340 0.99619 1.00895 1.03234 1.05182 1.06262 1.07242 1.08663 1.08945 1.12055 1.17396 1.21866 1.26892 1.32690 1.37717 1.64152 1.69273 1.73345 22.34964 22.46796 22.48253 22.57517 22.60754 22.62750 22.70452 41.48512 41.50873 41.54039 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C H H H H H H H H H H H H -0.252989 -0.430329 -0.255962 -0.204145 0.214524 -0.205071 -0.264378 -0.660263 -0.116092 -0.737490 0.247594 0.239206 0.232932 0.226764 0.218211 0.230643 0.252127 0.230933 0.226165 0.228627 0.226949 0.352041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.252989 -0.078288 -0.255962 0.043449 0.214524 0.034135 0.195319 0.040719 0.114841 -0.055749 0.00000 1.04638194e-01 -1.11344093e+00 -1.78388919e-01 1.00413014e+02 2.84484403e+00 8.66441975e+01 -2.69976861e+00 -4.04332503e+00 7.29391833e+01 -14.4341 -9.4243 0.0008 0.0011 0.0012 6.3679 21.7478 49.7505 72.1183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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